2-oxo-8-propyl-4-(6-azaspiro[2.5]octan-6-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile hydrochloride

ID: ALA5198935

Chembl Id: CHEMBL5198935

PubChem CID: 166642384

Max Phase: Preclinical

Molecular Formula: C19H27ClN4O

Molecular Weight: 326.44

Names and Identifiers

Canonical SMILES:  CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2.Cl

Standard InChI:  InChI=1S/C19H26N4O.ClH/c1-2-3-13-11-21-12-15-16(13)22-18(24)14(10-20)17(15)23-8-6-19(4-5-19)7-9-23;/h13,21H,2-9,11-12H2,1H3,(H,22,24);1H

Standard InChI Key:  RVOZYMPVGIVNJX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.44

Molecular Weight (Monoisotopic): 326.2107

AlogP: 2.61

#Rotatable Bonds: 3

Polar Surface Area: 71.92

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.05

CX Basic pKa: 9.19

CX LogP: -0.09

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: -0.09

References

1. Meibom D, Micus S, Andreevski AL, Anlauf S, Bogner P, von Buehler CJ, Dieskau AP, Dreher J, Eitner F, Fliegner D, Follmann M, Gericke KM, Maassen S, Meyer J, Schlemmer KH, Steuber H, Tersteegen A, Wunder F..  (2022)  BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor.,  65  (24.0): [PMID:36475653] [10.1021/acs.jmedchem.2c01267]

2. Meibom D, Micus S, Andreevski AL, Anlauf S, Bogner P, von Buehler CJ, Dieskau AP, Dreher J, Eitner F, Fliegner D, Follmann M, Gericke KM, Maassen S, Meyer J, Schlemmer KH, Steuber H, Tersteegen A, Wunder F..  (2022)  BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor.,  65  (24.0): [PMID:36475653] [10.1021/acs.jmedchem.2c01267]

Source

Source(1):

• Scientific Literature